| SpectraBase Compound ID | EGrSW3dIUU2 |
|---|---|
| InChI | InChI=1S/C36H71NO5/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-34(40)36(42)37-32(31-38)35(41)33(39)29-27-25-23-21-19-14-12-10-8-6-4-2/h17-18,32-35,38-41H,3-16,19-31H2,1-2H3,(H,37,42)/b18-17- |
| InChIKey | RURBDLKMEMGVSC-ZCXUNETKNA-N |
| Mol Weight | 598.0 g/mol |
| Molecular Formula | C36H71NO5 |
| Exact Mass | 597.533224 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 5vFM8QCKIVP |
|---|---|
| Name | Cer 17:0;3O/19:1;(2OH) |
| Classification | Sphingolipids [SP] |
| Comments | Ceramide alpha-hydroxy fatty acid-phytospingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 597.533224385 u |
| Formula | C36H71NO5 |
| InChI | InChI=1S/C36H71NO5/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-34(40)36(42)37-32(31-38)35(41)33(39)29-27-25-23-21-19-14-12-10-8-6-4-2/h17-18,32-35,38-41H,3-16,19-31H2,1-2H3,(H,37,42)/b18-17- |
| InChIKey | RURBDLKMEMGVSC-ZCXUNETKNA-N |
| Ion Polarity | N |
| Literature Reference | Tsugawa, H.; Ikeda, K.; Takahashi, M.; Satoh, A.; Mori, Y.; Uchino, H.; Okahashi, N.; Yamada, Y.; Tada, I.; Bonini, P.; Higashi, Y.; Okazaki, Y.; Zhou, Z.; Zhu, Z.-J.; Koelmel, J.; Cajka, T.; Fiehn, O.; Saito, K.; Arita, M.; Arita, M. A Lipidome Atlas in MS-DIAL 4. Nature Biotechnology 2020, 38 (10), 1159–1163. |
| Literature Reference DOI | https://doi.org/10.1038/s41587-020-0531-2 |
| Precursor Ion | [M-H]- |
| SMILES | CCCCCCCCCCCCCC(O)C(O)C(CO)NC(=O)C(O)CCCCCC\C=C/CCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |